Commit Graph

27 Commits

Author SHA1 Message Date
0876684780 energy/virial flags with CENTROID enum 2020-11-18 12:17:14 -07:00
adf74b3a22 use https://lammps.sandia.gov based URLs consistently 2020-10-21 16:45:30 -04:00
1597cd5dcb T2345: After examining comments changed by batch conversion of NULL
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value),  or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).

Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
f1ef7d85a8 T2345: Replace instances of NULL with nullptr
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
  Manually ~14 cases back to "NULL" in src, ~2 in lib
  regex finds a few false positive where nullptr appears between two
  strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47 IWYU based include statement cleanup 2020-09-02 17:39:34 -04:00
4396dbd9a3 move Force::open_potential() to utils::open_potential() 2020-08-29 22:37:14 -04:00
e42342ff51 zero out additionally allocated struct Param storage 2020-07-11 13:18:04 -04:00
4a2d3e95cb Replace Atom::count_words with utils::count_words 2020-05-20 15:53:19 -04:00
0a96a8c3a5 make check for running under hybrid/overlay compatible with suffix styles
also improve error message
2020-04-24 21:23:21 -04:00
649a8cc01a Fix typo 2020-03-14 13:57:48 +09:00
956d21ec0e update include lists in packages USER-MISC, USER-MOFF, USER-PTM, and USER-SMD 2019-07-10 15:51:57 -04:00
da6e576ffd silence warnings about unused variables and parameters, minor tweaks 2019-05-05 10:17:45 -04:00
db54b03751 Force line length to 80 2019-05-04 22:55:22 -05:00
24e41bc085 Update doc and examples due to the change of parameters 2019-05-04 22:24:05 -05:00
4c19eab64c Bugfix no 3 nearest neighbors for ghost atoms near boundary 2019-04-23 14:39:47 -05:00
e700ccd4df Update header 2019-04-17 22:11:24 -05:00
4621af4b9d Modify to accept NULL for pair_coeff 2019-04-17 21:34:55 -05:00
f27ed871f9 Uncrustify code 2019-04-17 18:11:31 -05:00
16bb8a1439 Clean up comments 2019-04-17 16:58:18 -05:00
d6f3a95599 Remove unused variables and methods 2019-04-17 10:53:45 -05:00
cb30414820 Add contribution to virial and atom virial 2019-04-17 10:05:05 -05:00
82a87322ed Get the same forces as KIM implementation 2019-04-16 16:54:17 -05:00
5fb164d586 Get total energy correct 2019-04-16 15:04:16 -05:00
835fce7a5e Copy all function from KIM implementation to PairDRIP 2019-04-16 10:51:20 -05:00
fdaa3f48e9 Modify all methods other than compute 2019-04-15 22:38:51 -05:00
2bdd9b7544 Remove single 2019-04-15 20:14:10 -05:00
100f17077c Create pair_drip by copying KC files 2019-04-15 19:27:41 -05:00